Information card for entry 7211749

Structure parameters

• Formula: C28 H28 Cd F4 N14 O4 S2
• Calculated formula: C28 H28 Cd F4 N14 O4 S2
• Title of publication: Thiocyanate-induced conformational transformation of a flexible fluconazole ligand in Cd(II) coordination polymers
• Authors of publication: Ling, Yun; Zhang, Lei; Li, Jing; Fan, Shuan-Shi; Du, Miao
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 604
• a: 8.965 ± 0.006 Å
• b: 12.605 ± 0.009 Å
• c: 17.485 ± 0.014 Å
• α: 90°
• β: 114.149 ± 0.014°
• γ: 90°
• Cell volume: 1803 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.196
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No